NPASS drugs

Drug Information

Drug ID:	NPD9716
Drug Name:
Molecular Formula:	C9H8O2
Canonical SMILES:	OC(=O)C=Cc1ccccc1
Standard InCHI:	"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)"
Standard InCHIKey:	WBYWAXJHAXSJNI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9716

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	137681
0.1-0.2	67863
0.2-0.3	5559
0.3-0.4	458
0.4-0.5	128
0.5-0.6	27
0.6-0.7	18
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	4

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC206800
High Similarity	1.0	NPC171280
High Similarity	1.0	NPC6530
High Similarity	1.0	NPC605218
Remote Similarity	0.6452	NPC175575
Remote Similarity	0.6364	NPC290185
Remote Similarity	0.625	NPC33886
Remote Similarity	0.625	NPC243702
Remote Similarity	0.625	NPC32977
Remote Similarity	0.625	NPC81010
Remote Similarity	0.625	NPC2518
Remote Similarity	0.625	NPC113122
Remote Similarity	0.625	NPC599917
Remote Similarity	0.625	NPC605897
Remote Similarity	0.6176	NPC257182
Remote Similarity	0.6176	NPC579174
Remote Similarity	0.6061	NPC32203
Remote Similarity	0.6061	NPC13919
Remote Similarity	0.6061	NPC523577
Remote Similarity	0.6061	NPC595067
Remote Similarity	0.6	NPC288760
Remote Similarity	0.6	NPC587064
Remote Similarity	0.5714	NPC140619
Remote Similarity	0.5714	NPC492759
Remote Similarity	0.5667	NPC6533
Remote Similarity	0.5667	NPC28318
Remote Similarity	0.5667	NPC239564
Remote Similarity	0.5625	NPC61867
Remote Similarity	0.5625	NPC584731
Remote Similarity	0.5588	NPC1075
Remote Similarity	0.5588	NPC1786
Remote Similarity	0.5588	NPC86642
Remote Similarity	0.5588	NPC294902
Remote Similarity	0.5588	NPC609601
Remote Similarity	0.5484	NPC510259
Remote Similarity	0.5455	NPC521446
Remote Similarity	0.5429	NPC133082
Remote Similarity	0.5429	NPC246679
Remote Similarity	0.5429	NPC500026
Remote Similarity	0.5278	NPC515254
Remote Similarity	0.5227	NPC264976
Remote Similarity	0.5227	NPC502013
Remote Similarity	0.5152	NPC589543
Remote Similarity	0.5143	NPC318190
Remote Similarity	0.5143	NPC310373
Remote Similarity	0.5135	NPC279459
Remote Similarity	0.5135	NPC294941
Remote Similarity	0.5135	NPC546632
Remote Similarity	0.5128	NPC552395

Drug Structure

External Identifiers

TTD	DAP000428; DAP001434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8784
ChEBI
CAS Number

Drug Properties

Molecular Weight	148.05
ALogP	0.1213
MLogP	2.23
XLogP	3.904
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0